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NCID-ZINC04771331

 MMsINC code: MMs02402542
Type: Neutral
Formula: C24H22N2O2S
SMILES:   S(=O)(=O)(NN=C(\C=C/c1ccccc1)\C=C\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H22N2O2S/c1-20-12-18-24(19-13-20)29(27,28)26-25-23(16-14-21-8-4-2-5-9-21)17-15-22-10-6-3-7-11-22/h2-19,26H,1H3/b16-14-,17-15+,25-23-

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Potential Energy
Epot(MMFF94)=169.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -7.0649  SlogP: 5.05612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134731  Sterimol/B1: 2.48639  Sterimol/B2: 2.89667  Sterimol/B3: 6.61342
  Sterimol/B4: 7.78226  Sterimol/L: 17.2849 
 
 Surface and Volume Properties
  Accessible surface: 648.372  Positive charged surface: 337.803  Negative charged surface: 310.569  Volume: 390.375
  Hydrophobic surface: 584.617  Hydrophilic surface: 63.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.